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Electrical Transport and Electronic Structure Calculation of Al-Ga Binary Alloys

100%
Kumar A., Ojha D.
Acta Physica Polonica A
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2011
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vol. 119
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issue 3
408-415
EN
The Harrison first principle pseudopotential technique based on the concept of orthogonalized plane waves has been used to study the liquid electrical resistivity and other physical properties viz., Knight shift, Fermi energy and electronic density of states of liquid binary alloys of simple metals. We have also performed a first-principles calculation of the electronic band structure of Al-Ga binary alloy at equiatomic composition employing the full-potential linearized augmented plane wave method. Total energy minimization enables us to estimate the equilibrium volume, bulk modulus and its pressure derivative. We have also described the total density of states and the partial density of states around the Fermi energy.
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A Comparative Picture of Structural and Electrochemical Properties of Fluorinated Liquid Crystals - a Theoretical Study

100%
Prasad S., Ojha D.
Acta Physica Polonica A
|
2017
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vol. 132
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issue 4
1383-1386
EN
A comparative picture of structural and electrochemical properties of fluorinated liquid crystals viz. p-phenylene-4-methoxybenzoate-4-trifluoromethylbenzoate (FLUORO1), and 4-propyloxyphenyl-4-(4-trifluoromethyl benzoyloxy) benzoate (FLUORO2) have been studied. The structure of liquid crystals have been optimized by the density functional B3LYP with 6-31 + G(d) basis set using crystallographic geometry as input. Molecular charge distribution, and phase stability of these molecules have been analyzed based on the Mulliken, and Loewdin population analysis. The electronic absorption spectra of molecules have been simulated by employing the density functional theory method. The effects of substituted groups on electrochemical properties such as highly occupied molecular orbital, lowly unoccupied molecular orbital energies, and energy gap (E_{g}) have been investigated. It has been observed that substitution of additional alkyl groups leads to prominent decrement in electrochemical properties.
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